# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d36dd76d-3498-4e95-9d01-6111ec650f5b/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for SiO2 / Cmcm (63) / materials id 600039](https://mdr.nims.go.jp/datasets/fdf3e725-e45c-4806-8f8f-fa6d37770cd6) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.968194775000000, -4.789313750000000, 0.000000000000000 ] # a - [ 7.968194775000000, 4.789313750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.598839450000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.486157400000000, 0.168693860000000, 0.437156110000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.168693860000000, 0.486157400000000, 0.562843890000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.831306140000000, 0.513842600000000, 0.062843890000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.513842600000000, 0.831306140000000, 0.937156110000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.513842600000000, 0.831306140000000, 0.562843890000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.831306140000000, 0.513842600000000, 0.437156110000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.168693860000000, 0.486157400000000, 0.937156110000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.486157400000000, 0.168693860000000, 0.062843890000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.341407610000000, 0.658592390000000, 0.437300570000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.658592390000000, 0.341407610000000, 0.562699430000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.341407610000000, 0.658592390000000, 0.062699430000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.658592390000000, 0.341407610000000, 0.937300570000000 ] mass: 28.085500 - symbol: O # 13 coordinates: [ 0.645263080000000, 0.183732360000000, 0.498244110000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.183732360000000, 0.645263080000000, 0.501755890000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.816267640000000, 0.354736920000000, 0.001755890000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.354736920000000, 0.816267640000000, 0.998244110000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.354736920000000, 0.816267640000000, 0.501755890000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.816267640000000, 0.354736920000000, 0.498244110000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.183732360000000, 0.645263080000000, 0.998244110000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.645263080000000, 0.183732360000000, 0.001755890000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.318176160000000, 0.318176160000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.681823840000000, 0.681823840000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.681823840000000, 0.681823840000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.318176160000000, 0.318176160000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.484103010000000, 0.170010330000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.170010330000000, 0.484103010000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.829989670000000, 0.515896990000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.515896990000000, 0.829989670000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.337678040000000, 0.662321960000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.662321960000000, 0.337678040000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.062749470127003, -0.104399090579522, 0.000000000000000 ] # a* - [ 0.062749470127003, 0.104399090579522, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.116294763475320 ] # c*unit_cell: lattice: - [ 15.936389549999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.578627500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.598839450000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.327425630000000, 0.841268230000000, 0.437156110000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.327425630000000, 0.158731770000000, 0.562843890000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.172574370000000, 0.341268230000000, 0.062843890000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.172574370000000, 0.658731770000000, 0.937156110000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.172574370000000, 0.658731770000000, 0.562843890000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.172574370000000, 0.341268230000000, 0.437156110000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.327425630000000, 0.158731770000000, 0.937156110000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.327425630000000, 0.841268230000000, 0.062843890000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.658592390000000, 0.437300570000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.000000000000000, 0.341407610000000, 0.562699430000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.658592390000000, 0.062699430000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.341407610000000, 0.937300570000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.827425630000000, 0.341268230000000, 0.437156110000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.827425630000000, 0.658731770000000, 0.562843890000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 15 coordinates: [ 0.672574370000000, 0.841268230000000, 0.062843890000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 16 coordinates: [ 0.672574370000000, 0.158731770000000, 0.937156110000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 17 coordinates: [ 0.672574370000000, 0.158731770000000, 0.562843890000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 18 coordinates: [ 0.672574370000000, 0.841268230000000, 0.437156110000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 19 coordinates: [ 0.827425630000000, 0.658731770000000, 0.937156110000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 20 coordinates: [ 0.827425630000000, 0.341268230000000, 0.062843890000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 21 coordinates: [ 0.500000000000000, 0.158592390000000, 0.437300570000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.841407610000000, 0.562699430000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 23 coordinates: [ 0.500000000000000, 0.158592390000000, 0.062699430000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 24 coordinates: [ 0.500000000000000, 0.841407610000000, 0.937300570000000 ] mass: 28.085500 reduced_to: 12 - symbol: O # 25 coordinates: [ 0.414497720000000, 0.769234640000000, 0.498244110000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.414497720000000, 0.230765360000000, 0.501755890000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.085502280000000, 0.269234640000000, 0.001755890000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.085502280000000, 0.730765360000000, 0.998244110000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.085502280000000, 0.730765360000000, 0.501755890000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.085502280000000, 0.269234640000000, 0.498244110000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.414497720000000, 0.230765360000000, 0.998244110000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.414497720000000, 0.769234640000000, 0.001755890000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.318176160000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.181823840000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.181823840000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.318176160000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.327056670000000, 0.842953660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.327056670000000, 0.157046340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.172943330000000, 0.342953660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.172943330000000, 0.657046340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.662321960000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.337678040000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.914497720000000, 0.269234640000000, 0.498244110000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.914497720000000, 0.730765360000000, 0.501755890000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.585502280000000, 0.769234640000000, 0.001755890000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.585502280000000, 0.230765360000000, 0.998244110000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.585502280000000, 0.230765360000000, 0.501755890000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.585502280000000, 0.769234640000000, 0.498244110000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.914497720000000, 0.730765360000000, 0.998244110000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.914497720000000, 0.269234640000000, 0.001755890000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 57 coordinates: [ 0.818176160000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.681823840000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 59 coordinates: [ 0.681823840000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.818176160000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 61 coordinates: [ 0.827056670000000, 0.342953660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.827056670000000, 0.657046340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 63 coordinates: [ 0.672943330000000, 0.842953660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.672943330000000, 0.157046340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 67 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.500000000000000, 0.162321960000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.837678040000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 71 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 15.936389549999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.578627500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.197678900000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.327425630000000, 0.841268230000000, 0.218578055000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.327425630000000, 0.841268230000000, 0.718578055000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.327425630000000, 0.158731770000000, 0.281421945000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.327425630000000, 0.158731770000000, 0.781421945000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.172574370000000, 0.341268230000000, 0.031421945000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.172574370000000, 0.341268230000000, 0.531421945000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.172574370000000, 0.658731770000000, 0.468578055000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.172574370000000, 0.658731770000000, 0.968578055000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.172574370000000, 0.658731770000000, 0.281421945000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.172574370000000, 0.658731770000000, 0.781421945000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.172574370000000, 0.341268230000000, 0.218578055000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.172574370000000, 0.341268230000000, 0.718578055000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.327425630000000, 0.158731770000000, 0.468578055000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.327425630000000, 0.158731770000000, 0.968578055000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.327425630000000, 0.841268230000000, 0.031421945000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.327425630000000, 0.841268230000000, 0.531421945000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.658592390000000, 0.218650285000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.658592390000000, 0.718650285000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.341407610000000, 0.281349715000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.341407610000000, 0.781349715000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.658592390000000, 0.031349715000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.000000000000000, 0.658592390000000, 0.531349715000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.341407610000000, 0.468650285000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.000000000000000, 0.341407610000000, 0.968650285000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.827425630000000, 0.341268230000000, 0.218578055000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 26 coordinates: [ 0.827425630000000, 0.341268230000000, 0.718578055000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 27 coordinates: [ 0.827425630000000, 0.658731770000000, 0.281421945000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 28 coordinates: [ 0.827425630000000, 0.658731770000000, 0.781421945000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 29 coordinates: [ 0.672574370000000, 0.841268230000000, 0.031421945000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 30 coordinates: [ 0.672574370000000, 0.841268230000000, 0.531421945000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 31 coordinates: [ 0.672574370000000, 0.158731770000000, 0.468578055000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 32 coordinates: [ 0.672574370000000, 0.158731770000000, 0.968578055000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 33 coordinates: [ 0.672574370000000, 0.158731770000000, 0.281421945000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 34 coordinates: [ 0.672574370000000, 0.158731770000000, 0.781421945000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 35 coordinates: [ 0.672574370000000, 0.841268230000000, 0.218578055000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 36 coordinates: [ 0.672574370000000, 0.841268230000000, 0.718578055000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 37 coordinates: [ 0.827425630000000, 0.658731770000000, 0.468578055000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 38 coordinates: [ 0.827425630000000, 0.658731770000000, 0.968578055000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 39 coordinates: [ 0.827425630000000, 0.341268230000000, 0.031421945000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 40 coordinates: [ 0.827425630000000, 0.341268230000000, 0.531421945000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 41 coordinates: [ 0.500000000000000, 0.158592390000000, 0.218650285000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 42 coordinates: [ 0.500000000000000, 0.158592390000000, 0.718650285000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 43 coordinates: [ 0.500000000000000, 0.841407610000000, 0.281349715000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 44 coordinates: [ 0.500000000000000, 0.841407610000000, 0.781349715000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 45 coordinates: [ 0.500000000000000, 0.158592390000000, 0.031349715000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 46 coordinates: [ 0.500000000000000, 0.158592390000000, 0.531349715000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 47 coordinates: [ 0.500000000000000, 0.841407610000000, 0.468650285000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 48 coordinates: [ 0.500000000000000, 0.841407610000000, 0.968650285000000 ] mass: 28.085500 reduced_to: 23 - symbol: O # 49 coordinates: [ 0.414497720000000, 0.769234640000000, 0.249122055000000 ] mass: 15.999400 reduced_to: 49 - 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